Name: Computational Design of Fluorine-2,7-Diamines as HCV NS5B Inhibitors: A Multifaceted In Silico Study Integrating QSAR, ADMET Profiling, Molecular Docking, MD Simulation, and DFT Calculations.DE
SKU: 67255595
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ISBN: 9786209855597

portada Computational Design of Fluorine-2,7-Diamines as HCV NS5B Inhibitors: A Multifaceted In Silico Study Integrating QSAR, ADMET Profiling, Molecular Docking, MD Simulation, and DFT Calculations.DE

Computational Design of Fluorine-2,7-Diamines as HCV NS5B Inhibitors: A Multifaceted In Silico Study Integrating QSAR, ADMET Profiling, Molecular Docking, MD Simulation, and DFT Calculations.DE

Type

Physical Book

Publisher

GlobeEdit

Language

English

Format

Paperback

Dimensions

22x15 cm

ISBN13

9786209855597

Computational Design of Fluorine-2,7-Diamines as HCV NS5B Inhibitors: A Multifaceted In Silico Study Integrating QSAR, ADMET Profiling, Molecular Docking, MD Simulation, and DFT Calculations.DE

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Synopsis "Computational Design of Fluorine-2,7-Diamines as HCV NS5B Inhibitors: A Multifaceted In Silico Study Integrating QSAR, ADMET Profiling, Molecular Docking, MD Simulation, and DFT Calculations.DE"

This work presents a sophisticated in silico exploration of fluorine-2,7-diamine derivatives as potent inhibitors of the HCV NS5B polymerase, a critical target for treating hepatitis C. By integrating multi-layered computational workflows, the study bridges the gap between theoretical chemistry and drug design. The research begins with the development of a robust QSAR model, utilizing electronic and topological descriptors to establish a quantitative link between molecular structure and inhibitory activity. This predictive framework is complemented by comprehensive ADMET profiling, ensuring that the identified leads possess optimal pharmacokinetic properties and low toxicity profiles for human safety. To understand the binding mechanism, **molecular docking was employed to map the precise interactions within the NS5B active site, while DFT computations at the B3LYP/6-31G* level provided high-resolution insights into the frontier molecular orbitals (HOMO/LUMO) and chemical stability of the ligands. Validation through Molecular Dynamics (MD) simulations and MM-GBSA analysis confirmed the structural stability and robust binding energetics of these complexes.

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Synopsis "Computational Design of Fluorine-2,7-Diamines as HCV NS5B Inhibitors: A Multifaceted In Silico Study Integrating QSAR, ADMET Profiling, Molecular Docking, MD Simulation, and DFT Calculations.DE"

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